PC-Compounds ::= { { id { id cid 53346520 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { cl, cl, s, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 16, 17, 18, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 26, 17, 19, 19, 13, 14, 18, 11, 14, 19, 10, 12, 18, 13, 32, 13, 30, 31, 16, 21, 17, 16, 20, 24, 33, 22, 20, 34, 35, 36, 37, 23, 38, 25, 26, 39, 40, 41, 27, 28, 29, 42, 29, 43, 44 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single } }, stereo { planar { left 17, ltop 3, lbottom 14, right 22, rtop 23, rbottom 38, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 56886, 10, -4 }, { 36039, 10, -4 }, { 23622, 10, -4 }, { -777, 10, -4 }, { -17436, 10, -4 }, { 10063, 10, -4 }, { -47934, 10, -4 }, { 283, 10, -3 }, { -43236, 10, -4 }, { -32791, 10, -4 }, { -10106, 10, -4 }, { -46099, 10, -4 }, { -20243, 10, -4 }, { 11882, 10, -4 }, { -64239, 10, -4 }, { -56291, 10, -4 }, { 24376, 10, -4 }, { -50267, 10, -4 }, { 7373, 10, -4 }, { -61512, 10, -4 }, { -3776, 10, -3 }, { 34722, 10, -4 }, { 47389, 10, -4 }, { -75382, 10, -4 }, { 57979, 10, -4 }, { 48789, 10, -4 }, { 69971, 10, -4 }, { 60781, 10, -4 }, { 71371, 10, -4 }, { -9812, 10, -4 }, { -13115, 10, -4 }, { -34965, 10, -4 }, { -58807, 10, -4 }, { -67243, 10, -4 }, { -37766, 10, -4 }, { -41579, 10, -4 }, { -27451, 10, -4 }, { 34274, 10, -4 }, { -71487, 10, -4 }, { -8082, 10, -3 }, { -82599, 10, -4 }, { 78327, 10, -4 }, { 62048, 10, -4 }, { 80707, 10, -4 } }, y { { -21346, 10, -4 }, { 29258, 10, -4 }, { -4929, 10, -4 }, { -14635, 10, -4 }, { 259, 10, -3 }, { -1187, 10, -3 }, { -10322, 10, -4 }, { -1411, 10, -3 }, { -3737, 10, -4 }, { -12717, 10, -4 }, { -19644, 10, -4 }, { 4223, 10, -4 }, { -8509, 10, -4 }, { -10675, 10, -4 }, { 14111, 10, -4 }, { 12959, 10, -4 }, { -5223, 10, -4 }, { -3374, 10, -4 }, { -1173, 10, -3 }, { 6424, 10, -4 }, { 2899, 10, -4 }, { -1144, 10, -4 }, { 4358, 10, -4 }, { 24119, 10, -4 }, { -4195, 10, -4 }, { 18117, 10, -4 }, { 1011, 10, -4 }, { 23322, 10, -4 }, { 14768, 10, -4 }, { -25045, 10, -4 }, { -2675, 10, -3 }, { -22019, 10, -4 }, { 19354, 10, -4 }, { 7013, 10, -4 }, { -7429, 10, -4 }, { 9172, 10, -4 }, { 6027, 10, -4 }, { -171, 10, -3 }, { 34204, 10, -4 }, { 24286, 10, -4 }, { 21758, 10, -4 }, { -5507, 10, -4 }, { 34017, 10, -4 }, { 18821, 10, -4 } }, z { { 3822, 10, -4 }, { 6589, 10, -4 }, { -14502, 10, -4 }, { -29179, 10, -4 }, { 6913, 10, -4 }, { 20485, 10, -4 }, { 21252, 10, -4 }, { -1801, 10, -4 }, { -622, 10, -4 }, { -1324, 10, -4 }, { 937, 10, -4 }, { -11593, 10, -4 }, { 2452, 10, -4 }, { 844, 10, -3 }, { 1201, 10, -4 }, { -10855, 10, -4 }, { 2629, 10, -4 }, { 11375, 10, -4 }, { -14881, 10, -4 }, { 11857, 10, -4 }, { -2401, 10, -3 }, { 9997, 10, -4 }, { 4824, 10, -4 }, { 1081, 10, -4 }, { 178, 10, -3 }, { 3001, 10, -4 }, { -3088, 10, -4 }, { -1867, 10, -4 }, { -4913, 10, -4 }, { 10472, 10, -4 }, { -6812, 10, -4 }, { -4751, 10, -4 }, { -19258, 10, -4 }, { 21043, 10, -4 }, { -27648, 10, -4 }, { -32141, 10, -4 }, { -22091, 10, -4 }, { 20854, 10, -4 }, { -677, 10, -4 }, { 10589, 10, -4 }, { -6813, 10, -4 }, { -5513, 10, -4 }, { -3349, 10, -4 }, { -8705, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E00D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 677183, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40598, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 16950280689833878945", "10319926 262 17313114063754092403", "10554248 39 17917993850166800438", "10674148 151 11887960947860572999", "10693767 8 13470140544814782868", "10763959 59 18411416237314077664", "11991303 11 17774715471722801471", "12516196 113 13479133493003680830", "12633257 1 14634878552261200795", "12778500 126 18334859412073117884", "13560911 23 14707217600265545093", "13668630 136 11743832561117821753", "13685833 64 8286198353318115257", "14251764 18 13334743431036247314", "14294032 229 16629422254335308560", "14840074 17 18201997742155123533", "14849402 71 15792312495432411374", "14931854 50 14979673257154419005", "14933364 13 18187366536491593178", "15183329 4 15554448487463996963", "15461852 350 18187361061099874623", "15475509 35 11314306178858044604", "1577012 14 18272083920439138406", "17492 89 7852481715993650192", "18335252 114 18272081682524203164", "190975 80 11674884402768482740", "19958102 18 13614526272453378156", "20567600 247 9295288343860031477", "21033648 29 17968089884982907464", "21521239 73 12823294598423886622", "21637258 2 9727637197995215222", "21792965 106 17845371055539183760", "22122407 14 18412833494437208369", "22393880 68 14979663412715116343", "23569914 2 17619859180504930872", "23576562 1 16915930962992850800", "24771293 8 16660932183645554686", "25223398 141 17345463971875580847", "2838139 119 18272647969661834836", "397830 11 18187938316782250371", "4058900 60 17489314061832855095", "439807 62 8574709105404492721", "504579 68 15051729760260429249", "504843 32 17988641951586638391", "5104073 3 16009574781742122904", "58083652 198 14129344056507681839", "59755656 215 14908186330772689700", "6608658 132 16271935865959465153", "9689198 14 18186526527236351132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57569, 10, -2 }, { 2089, 10, -2 }, { 243, 10, -2 }, { 186, 10, -2 }, { 605, 10, -2 }, { 116, 10, -2 }, { 66, 10, -2 }, { 1338, 10, -2 }, { -64, 10, -2 }, { -17, 10, -1 }, { 28, 10, -2 }, { 179, 10, -2 }, { -87, 10, -2 }, { -18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1195125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 116, 112, 37, 47, 108, 46, 76, 20, 98, 72, 107, 95, 119, 120, 103, 75, 123, 122, 38, 79, 85, 70, 50, 124, 71, 102, 101, 66, 55, 94, 110, 59, 21, 26, 23, 48, 36, 77, 52, 63, 111, 53, 114, 106, 27, 93, 105, 88, 41, 68, 87, 117, 13, 39, 25, 40, 97, 100, 91, 109, 67, 99, 118, 80, 84, 10, 34, 104, 90, 22, 33, 81, 86, 92, 115, 19, 12, 6, 82, 78, 30, 29, 60, 96, 24, 69, 32, 56, 62, 54, 65, 28, 73, 15, 83, 74, 113, 44, 125, 89, 35, 16, 8, 58, 18, 61, 121, 2, 31, 49, 51, 17, 45, 43, 14, 11, 57, 64, 9, 7, 3, 42, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 -0.43", "11 0.36", "12 -0.03", "13 0.57", "14 0.62", "15 -0.14", "16 -0.15", "17 0.12", "18 0.62", "19 0.58", "2 -0.18", "20 -0.14", "21 0.14", "22 -0.18", "23 0.03", "24 0.14", "25 0.18", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.24", "32 0.37", "33 0.15", "34 0.15", "38 0.15", "4 -0.38", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.42", "9 -0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 8 14 17 19 rings", "6 23 25 26 27 28 29 rings", "6 9 12 15 16 18 20 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }